1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole

C13H14ClN3O2 — CID 4662894

IUPAC1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3O2/c1-9-7-10(2)17(15-9)13(8-16(18)19)11-3-5-12(14)6-4-11/h3-7,13H,8H2,1-2H3
InChIKeyZEJWZGJVLLMJLE-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.02
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole

1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole (PubChem CID 4662894) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
PubChem CID4662894
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14ClN3O2/c1-9-7-10(2)17(15-9)13(8-16(18)19)11-3-5-12(14)6-4-11/h3-7,13H,8H2,1-2H3
InChIKeyZEJWZGJVLLMJLE-UHFFFAOYSA-N
XLogP3.02
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole (CID 4662894) is 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C(C[N+](=O)[O-])c2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
The InChIKey is ZEJWZGJVLLMJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-9-7-10(2)17(15-9)13(8-16(18)19)11-3-5-12(14)6-4-11/h3-7,13H,8H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole?
1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole has a molecular weight of 279.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2-nitroethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 4662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).